2-[4-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol

C24H29N7O4S — CID 142498314

IUPAC2-[4-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCN(CCO)CC4)nc4sccc34)c2)cc(OC)c1OC
InChIInChI=1S/C24H29N7O4S/c1-33-18-12-16(13-19(34-2)21(18)35-3)31-14-20(25-15-31)26-22-17-4-11-36-23(17)28-24(27-22)30-7-5-29(6-8-30)9-10-32/h4,11-15,32H,5-10H2,1-3H3,(H,26,27,28)
InChIKeyGCEQAZVFJMFUTK-UHFFFAOYSA-N
MW511.61 g/mol
LogP2.76
Rot. Bonds9

About 2-[4-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol

2-[4-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol (PubChem CID 142498314) has the molecular formula C24H29N7O4S and a molecular weight of 511.61 g/mol. Its IUPAC name is 2-[4-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol
PubChem CID142498314
Molecular FormulaC24H29N7O4S
Molecular Weight511.61 g/mol
Exact Mass511.20
IUPAC Name2-[4-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCN(CCO)CC4)nc4sccc34)c2)cc(OC)c1OC
InChIInChI=1S/C24H29N7O4S/c1-33-18-12-16(13-19(34-2)21(18)35-3)31-14-20(25-15-31)26-22-17-4-11-36-23(17)28-24(27-22)30-7-5-29(6-8-30)9-10-32/h4,11-15,32H,5-10H2,1-3H3,(H,26,27,28)
InChIKeyGCEQAZVFJMFUTK-UHFFFAOYSA-N
XLogP2.76
TPSA110.03 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.61
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol (CID 142498314) is 2-[4-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol is COc1cc(-n2cnc(Nc3nc(N4CCN(CCO)CC4)nc4sccc34)c2)cc(OC)c1OC.
What is the InChIKey of 2-[4-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol?
The InChIKey is GCEQAZVFJMFUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O4S/c1-33-18-12-16(13-19(34-2)21(18)35-3)31-14-20(25-15-31)26-22-17-4-11-36-23(17)28-24(27-22)30-7-5-29(6-8-30)9-10-32/h4,11-15,32H,5-10H2,1-3H3,(H,26,27,28).
What are the key properties of 2-[4-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol?
2-[4-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol has a molecular weight of 511.61 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 142498314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).